REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1wz7_1_B DATA FIRST_RESID 2 DATA SEQUENCE SHTILLVQPT KRPEGRTYAD YESVNECXEG VCKXYEEHLK RXNPNSPSIT DATA SEQUENCE YDISQLFDFI DDLADLSCLV YRADTQTYQP YNKDWIKEKI YVLLRRQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.774 174.600 0.290 0.000 1.055 2 S CA 0.000 58.345 58.200 0.242 0.000 1.107 2 S CB 0.000 63.332 63.200 0.221 0.000 0.593 3 H N 2.057 121.259 119.070 0.220 0.000 3.034 3 H HA 0.392 4.948 4.556 -0.000 0.000 0.324 3 H C -0.129 175.415 175.328 0.360 0.000 1.015 3 H CA 1.343 57.534 56.048 0.238 0.000 1.429 3 H CB 0.397 30.255 29.762 0.160 0.000 1.429 3 H HN 0.450 nan 8.280 nan 0.000 0.585 4 T N 6.743 121.250 114.554 -0.079 0.000 2.841 4 T HA 0.439 4.789 4.350 0.000 0.000 0.283 4 T C -0.083 174.586 174.700 -0.053 0.000 1.000 4 T CA -0.680 61.463 62.100 0.072 0.000 0.977 4 T CB 0.812 69.797 68.868 0.195 0.000 0.979 4 T HN 0.483 nan 8.240 nan 0.000 0.446 5 I N 3.271 123.848 120.570 0.012 0.000 2.355 5 I HA 0.368 4.538 4.170 0.000 0.000 0.288 5 I C -0.771 175.410 176.117 0.108 0.000 0.999 5 I CA -0.873 60.424 61.300 -0.005 0.000 1.163 5 I CB 1.501 39.392 38.000 -0.182 0.000 1.316 5 I HN 0.315 nan 8.210 nan 0.000 0.454 6 L N 8.264 129.618 121.223 0.219 0.000 2.265 6 L HA 0.480 4.820 4.340 0.000 0.000 0.288 6 L C -0.825 176.163 176.870 0.197 0.000 1.058 6 L CA 0.044 55.023 54.840 0.233 0.000 0.809 6 L CB 0.634 42.902 42.059 0.348 0.000 1.179 6 L HN 0.444 nan 8.230 nan 0.000 0.429 7 L N 6.243 127.546 121.223 0.134 0.000 2.287 7 L HA 0.621 4.961 4.340 0.000 0.000 0.287 7 L C -0.798 176.131 176.870 0.098 0.000 1.022 7 L CA -0.762 54.146 54.840 0.113 0.000 0.814 7 L CB 1.648 43.734 42.059 0.044 0.000 1.217 7 L HN 0.305 nan 8.230 nan 0.000 0.420 8 V N 3.112 123.087 119.914 0.102 0.000 2.604 8 V HA 0.413 4.533 4.120 0.000 0.000 0.305 8 V C -0.447 175.674 176.094 0.044 0.000 1.043 8 V CA -0.564 61.777 62.300 0.068 0.000 0.888 8 V CB 1.913 33.783 31.823 0.079 0.000 0.995 8 V HN 0.784 nan 8.190 nan 0.000 0.429 9 Q N 4.703 124.512 119.800 0.015 0.000 2.695 9 Q HA 0.349 4.689 4.340 0.000 0.000 0.246 9 Q C -2.350 173.634 176.000 -0.025 0.000 0.961 9 Q CA -1.590 54.215 55.803 0.002 0.000 0.708 9 Q CB 2.793 31.532 28.738 0.000 0.000 1.282 9 Q HN 0.447 nan 8.270 nan 0.000 0.482 10 P HA -0.113 nan 4.420 nan 0.000 0.212 10 P C 0.168 177.434 177.300 -0.057 0.000 1.180 10 P CA 1.200 64.264 63.100 -0.060 0.000 0.906 10 P CB 0.343 32.026 31.700 -0.028 0.000 0.782 11 T N -0.630 113.907 114.554 -0.028 0.000 2.902 11 T HA 0.307 4.657 4.350 0.000 0.000 0.287 11 T C 0.227 174.917 174.700 -0.018 0.000 1.048 11 T CA -0.428 61.659 62.100 -0.022 0.000 0.941 11 T CB 0.254 69.117 68.868 -0.007 0.000 1.432 11 T HN -0.217 nan 8.240 nan 0.000 0.586 12 K N 0.736 121.128 120.400 -0.012 0.000 3.174 12 K HA 0.483 4.803 4.320 0.000 0.000 0.207 12 K C 0.086 176.682 176.600 -0.005 0.000 1.190 12 K CA -0.175 56.106 56.287 -0.010 0.000 1.054 12 K CB 0.394 32.887 32.500 -0.012 0.000 1.154 12 K HN 0.343 nan 8.250 nan 0.000 0.495 13 R N -1.462 119.036 120.500 -0.002 0.000 3.380 13 R HA 0.278 4.618 4.340 0.000 0.000 0.260 13 R C -1.862 174.440 176.300 0.003 0.000 1.074 13 R CA -1.615 54.486 56.100 0.000 0.000 0.924 13 R CB -0.665 29.636 30.300 0.001 0.000 1.514 13 R HN -0.156 nan 8.270 nan 0.000 0.417 14 P HA -0.223 nan 4.420 nan 0.000 0.219 14 P C -0.282 177.025 177.300 0.011 0.000 1.159 14 P CA 1.737 64.841 63.100 0.007 0.000 0.944 14 P CB 0.201 31.906 31.700 0.007 0.000 0.792 15 E N -3.926 116.281 120.200 0.012 0.000 2.390 15 E HA 0.535 4.885 4.350 0.000 0.000 0.249 15 E C 0.917 177.526 176.600 0.016 0.000 0.981 15 E CA 0.036 56.446 56.400 0.016 0.000 0.860 15 E CB 0.775 30.485 29.700 0.016 0.000 1.278 15 E HN 0.129 nan 8.360 nan 0.000 0.416 16 G N 0.118 108.930 108.800 0.020 0.000 2.259 16 G HA2 -0.254 3.706 3.960 0.000 0.000 0.217 16 G HA3 -0.254 3.706 3.960 0.000 0.000 0.217 16 G C -0.094 174.823 174.900 0.029 0.000 1.001 16 G CA -0.187 44.926 45.100 0.022 0.000 0.627 16 G HN 0.307 nan 8.290 nan 0.000 0.501 17 R N 1.865 122.384 120.500 0.032 0.000 2.540 17 R HA 0.381 4.721 4.340 0.000 0.000 0.317 17 R C 0.201 176.545 176.300 0.073 0.000 1.233 17 R CA 1.072 57.202 56.100 0.049 0.000 1.003 17 R CB 0.099 30.425 30.300 0.043 0.000 1.034 17 R HN 0.266 nan 8.270 nan 0.000 0.483 18 T N 2.023 116.627 114.554 0.082 0.000 2.907 18 T HA 0.632 4.982 4.350 0.000 0.000 0.290 18 T C -1.473 173.323 174.700 0.160 0.000 1.066 18 T CA -0.688 61.457 62.100 0.076 0.000 1.012 18 T CB 1.079 69.955 68.868 0.012 0.000 1.184 18 T HN 0.494 nan 8.240 nan 0.000 0.522 19 Y N -0.562 119.743 120.300 0.008 0.000 2.609 19 Y HA 0.836 5.386 4.550 -0.000 0.000 0.336 19 Y C -1.286 174.605 175.900 -0.014 0.000 1.129 19 Y CA -1.363 56.741 58.100 0.007 0.000 1.040 19 Y CB 0.963 39.414 38.460 -0.014 0.000 1.310 19 Y HN 0.842 nan 8.280 nan 0.000 0.460 20 A N 1.728 124.608 122.820 0.100 0.000 2.515 20 A HA 0.572 4.892 4.320 0.000 0.000 0.298 20 A C -1.855 175.651 177.584 -0.131 0.000 1.059 20 A CA -0.862 51.093 52.037 -0.137 0.000 0.698 20 A CB 1.414 20.309 19.000 -0.174 0.000 1.289 20 A HN 0.783 nan 8.150 nan 0.000 0.404 21 D N 0.623 120.863 120.400 -0.267 0.000 2.168 21 D HA 0.565 5.205 4.640 0.000 0.000 0.246 21 D C -1.362 174.637 176.300 -0.502 0.000 1.050 21 D CA 0.641 54.513 54.000 -0.213 0.000 0.857 21 D CB 1.350 42.203 40.800 0.089 0.000 1.169 21 D HN 0.428 nan 8.370 nan 0.000 0.453 22 Y N -0.128 120.131 120.300 -0.068 0.000 2.545 22 Y HA 0.106 4.655 4.550 -0.000 0.000 0.348 22 Y C 1.360 177.294 175.900 0.058 0.000 1.002 22 Y CA -0.815 57.297 58.100 0.021 0.000 1.039 22 Y CB 1.482 39.962 38.460 0.032 0.000 1.271 22 Y HN 0.322 nan 8.280 nan 0.000 0.467 23 E N -0.171 120.212 120.200 0.305 0.000 2.481 23 E HA 0.153 4.503 4.350 0.000 0.000 0.195 23 E C -0.169 176.573 176.600 0.237 0.000 1.047 23 E CA 0.585 57.156 56.400 0.286 0.000 0.867 23 E CB 0.290 30.113 29.700 0.205 0.000 0.858 23 E HN 0.408 nan 8.360 nan 0.000 0.513 24 S N -1.386 114.445 115.700 0.218 0.000 2.595 24 S HA 0.197 4.667 4.470 0.000 0.000 0.270 24 S C 0.591 175.280 174.600 0.150 0.000 1.145 24 S CA -0.567 57.737 58.200 0.174 0.000 0.825 24 S CB 1.430 64.710 63.200 0.134 0.000 1.107 24 S HN -0.117 nan 8.310 nan 0.000 0.461 25 V N 2.068 122.072 119.914 0.151 0.000 2.287 25 V HA -0.216 3.904 4.120 0.000 0.000 0.248 25 V C 2.416 178.543 176.094 0.055 0.000 1.053 25 V CA 2.642 65.033 62.300 0.152 0.000 1.027 25 V CB -1.512 30.443 31.823 0.220 0.000 0.646 25 V HN 0.902 nan 8.190 nan 0.000 0.447 26 N N -0.232 118.489 118.700 0.035 0.000 2.104 26 N HA -0.245 4.495 4.740 0.000 0.000 0.190 26 N C 1.979 177.459 175.510 -0.049 0.000 1.024 26 N CA 1.397 54.441 53.050 -0.010 0.000 0.853 26 N CB -0.167 38.323 38.487 0.004 0.000 1.008 26 N HN 0.618 nan 8.380 nan 0.000 0.424 27 E N 0.683 120.864 120.200 -0.032 0.000 2.110 27 E HA -0.143 4.207 4.350 0.000 0.000 0.193 27 E C 0.831 177.170 176.600 -0.435 0.000 0.988 27 E CA 0.364 56.720 56.400 -0.073 0.000 0.804 27 E CB 0.073 29.831 29.700 0.097 0.000 0.745 27 E HN 0.312 nan 8.360 nan 0.000 0.458 31 G N 1.636 110.327 108.800 -0.182 0.000 2.442 31 G HA2 -0.227 3.733 3.960 0.000 0.000 0.219 31 G HA3 -0.227 3.733 3.960 0.000 0.000 0.219 31 G C 1.547 176.480 174.900 0.055 0.000 1.141 31 G CA 1.400 46.460 45.100 -0.067 0.000 0.763 31 G HN 0.109 nan 8.290 nan 0.000 0.554 32 V N 0.366 120.297 119.914 0.027 0.000 2.358 32 V HA -0.199 3.921 4.120 0.000 0.000 0.246 32 V C 3.023 179.211 176.094 0.157 0.000 1.047 32 V CA 1.696 64.070 62.300 0.122 0.000 1.035 32 V CB -0.645 31.246 31.823 0.113 0.000 0.658 32 V HN 0.498 nan 8.190 nan 0.000 0.452 33 C N -0.593 118.779 119.300 0.121 0.000 2.429 33 C HA -0.064 4.396 4.460 0.000 0.000 0.277 33 C C 1.766 176.850 174.990 0.156 0.000 1.262 33 C CA 0.172 59.284 59.018 0.156 0.000 1.733 33 C CB -0.860 26.974 27.740 0.157 0.000 2.010 33 C HN 0.503 nan 8.230 nan 0.000 0.483 37 E N 1.023 121.072 120.200 -0.251 0.000 2.049 37 E HA -0.219 4.131 4.350 0.000 0.000 0.198 37 E C 1.532 178.006 176.600 -0.210 0.000 1.007 37 E CA 1.959 58.239 56.400 -0.200 0.000 0.809 37 E CB 0.027 29.734 29.700 0.012 0.000 0.749 37 E HN 0.388 nan 8.360 nan 0.000 0.450 38 E N -0.355 119.782 120.200 -0.105 0.000 2.160 38 E HA -0.219 4.131 4.350 0.000 0.000 0.195 38 E C 1.920 178.457 176.600 -0.104 0.000 0.991 38 E CA 1.218 57.577 56.400 -0.068 0.000 0.810 38 E CB -0.384 29.320 29.700 0.006 0.000 0.742 38 E HN 0.424 nan 8.360 nan 0.000 0.466 39 H N 0.643 119.571 119.070 -0.236 0.000 2.353 39 H HA -0.003 4.553 4.556 -0.000 0.000 0.300 39 H C 2.129 177.278 175.328 -0.297 0.000 1.090 39 H CA 1.396 57.308 56.048 -0.226 0.000 1.327 39 H CB -0.270 29.295 29.762 -0.328 0.000 1.383 39 H HN 0.046 nan 8.280 nan 0.000 0.508 40 L N 0.026 120.909 121.223 -0.567 0.000 2.046 40 L HA -0.175 4.165 4.340 0.000 0.000 0.208 40 L C 2.539 179.215 176.870 -0.324 0.000 1.077 40 L CA 1.259 55.791 54.840 -0.512 0.000 0.747 40 L CB -0.398 41.369 42.059 -0.486 0.000 0.896 40 L HN 0.238 nan 8.230 nan 0.000 0.432 41 K N 0.359 120.617 120.400 -0.236 0.000 2.032 41 K HA -0.090 4.230 4.320 0.000 0.000 0.209 41 K C 1.242 177.756 176.600 -0.143 0.000 1.048 41 K CA 0.919 57.116 56.287 -0.149 0.000 0.927 41 K CB -0.361 32.079 32.500 -0.099 0.000 0.712 41 K HN 0.311 nan 8.250 nan 0.000 0.441 45 P HA -0.194 nan 4.420 nan 0.000 0.212 45 P C 1.208 178.484 177.300 -0.039 0.000 1.174 45 P CA 1.671 64.742 63.100 -0.048 0.000 0.934 45 P CB 0.379 32.055 31.700 -0.039 0.000 0.791 46 N N -0.837 117.843 118.700 -0.033 0.000 2.009 46 N HA -0.117 4.623 4.740 0.000 0.000 0.195 46 N C 0.422 175.915 175.510 -0.028 0.000 1.076 46 N CA 1.218 54.252 53.050 -0.027 0.000 0.863 46 N CB -1.189 37.285 38.487 -0.022 0.000 1.062 46 N HN -0.056 nan 8.380 nan 0.000 0.425 47 S N 1.238 116.921 115.700 -0.029 0.000 3.649 47 S HA -0.090 4.380 4.470 0.000 0.000 0.266 47 S C -1.894 172.688 174.600 -0.030 0.000 0.483 47 S CA -0.635 57.548 58.200 -0.029 0.000 1.677 47 S CB -0.327 62.854 63.200 -0.032 0.000 1.239 47 S HN 0.147 nan 8.310 nan 0.000 0.425 48 P HA 0.036 nan 4.420 nan 0.000 0.230 48 P C 0.274 177.560 177.300 -0.024 0.000 1.158 48 P CA 0.322 63.408 63.100 -0.024 0.000 0.769 48 P CB 0.123 31.812 31.700 -0.019 0.000 0.807 49 S N 0.186 115.872 115.700 -0.023 0.000 2.569 49 S HA 0.083 4.553 4.470 0.000 0.000 0.274 49 S C 1.136 175.722 174.600 -0.023 0.000 1.353 49 S CA 0.361 58.547 58.200 -0.022 0.000 1.023 49 S CB 0.090 63.278 63.200 -0.019 0.000 0.876 49 S HN 0.086 nan 8.310 nan 0.000 0.540 50 I N -2.377 118.180 120.570 -0.023 0.000 5.008 50 I HA 0.145 4.315 4.170 0.000 0.000 0.374 50 I C 0.601 176.721 176.117 0.006 0.000 1.184 50 I CA -0.401 60.891 61.300 -0.013 0.000 1.455 50 I CB -1.114 36.877 38.000 -0.015 0.000 1.902 50 I HN 0.544 nan 8.210 nan 0.000 0.629 51 T N 0.893 115.425 114.554 -0.036 0.000 2.813 51 T HA 0.541 4.891 4.350 0.000 0.000 0.297 51 T C -0.348 174.370 174.700 0.031 0.000 1.036 51 T CA 0.232 62.272 62.100 -0.100 0.000 1.044 51 T CB 0.730 69.504 68.868 -0.158 0.000 0.993 51 T HN 0.440 nan 8.240 nan 0.000 0.535 52 Y N -2.136 118.181 120.300 0.028 0.000 2.597 52 Y HA 0.674 5.224 4.550 0.000 0.000 0.340 52 Y C -1.000 174.909 175.900 0.016 0.000 1.097 52 Y CA -1.755 56.382 58.100 0.061 0.000 1.037 52 Y CB 0.962 39.545 38.460 0.206 0.000 1.305 52 Y HN 0.626 nan 8.280 nan 0.000 0.463 53 D N 1.453 121.964 120.400 0.185 0.000 2.253 53 D HA 0.282 4.922 4.640 0.000 0.000 0.249 53 D C 1.182 177.529 176.300 0.079 0.000 1.049 53 D CA -0.306 53.728 54.000 0.057 0.000 0.929 53 D CB 1.524 42.338 40.800 0.024 0.000 1.176 53 D HN 0.792 nan 8.370 nan 0.000 0.437 54 I N 1.568 122.107 120.570 -0.052 0.000 2.185 54 I HA -0.335 3.835 4.170 0.000 0.000 0.246 54 I C 2.397 178.208 176.117 -0.511 0.000 1.088 54 I CA 1.019 62.162 61.300 -0.262 0.000 1.347 54 I CB -0.304 37.546 38.000 -0.250 0.000 1.041 54 I HN 0.335 nan 8.210 nan 0.000 0.415 55 S N -0.119 115.418 115.700 -0.272 0.000 2.400 55 S HA -0.230 4.240 4.470 0.000 0.000 0.232 55 S C 2.000 176.521 174.600 -0.132 0.000 1.025 55 S CA 1.435 59.525 58.200 -0.183 0.000 0.993 55 S CB -0.120 63.053 63.200 -0.045 0.000 0.808 55 S HN 0.444 nan 8.310 nan 0.000 0.478 56 Q N 0.267 120.005 119.800 -0.103 0.000 2.046 56 Q HA -0.061 4.279 4.340 0.000 0.000 0.200 56 Q C 2.306 178.074 176.000 -0.387 0.000 0.975 56 Q CA 1.261 57.008 55.803 -0.093 0.000 0.836 56 Q CB -0.441 28.344 28.738 0.079 0.000 0.896 56 Q HN 0.540 nan 8.270 nan 0.000 0.428 57 L N 0.296 121.124 121.223 -0.659 0.000 2.013 57 L HA -0.229 4.111 4.340 0.000 0.000 0.212 57 L C 2.247 178.971 176.870 -0.245 0.000 1.073 57 L CA 1.503 55.783 54.840 -0.933 0.000 0.753 57 L CB -0.353 41.343 42.059 -0.606 0.000 0.890 57 L HN 0.257 nan 8.230 nan 0.000 0.432 58 F N 0.194 120.039 119.950 -0.176 0.000 2.126 58 F HA -0.305 4.222 4.527 0.000 0.000 0.299 58 F C 2.121 177.880 175.800 -0.069 0.000 1.096 58 F CA 1.125 59.069 58.000 -0.093 0.000 1.255 58 F CB -0.286 38.670 39.000 -0.073 0.000 0.997 58 F HN 0.268 nan 8.300 nan 0.000 0.479 59 D N -0.019 120.461 120.400 0.133 0.000 2.149 59 D HA -0.164 4.476 4.640 0.000 0.000 0.201 59 D C 1.766 178.107 176.300 0.068 0.000 0.972 59 D CA 0.833 54.881 54.000 0.081 0.000 0.835 59 D CB -0.396 40.448 40.800 0.072 0.000 0.966 59 D HN 0.140 nan 8.370 nan 0.000 0.476 60 F N 1.273 121.163 119.950 -0.100 0.000 2.095 60 F HA -0.174 4.353 4.527 0.000 0.000 0.298 60 F C 1.872 177.631 175.800 -0.069 0.000 1.104 60 F CA 1.336 59.276 58.000 -0.101 0.000 1.232 60 F CB -0.299 38.586 39.000 -0.192 0.000 0.987 60 F HN -0.079 nan 8.300 nan 0.000 0.475 61 I N 0.297 120.860 120.570 -0.011 0.000 2.163 61 I HA -0.331 3.839 4.170 0.000 0.000 0.243 61 I C 2.097 178.141 176.117 -0.122 0.000 1.085 61 I CA 1.775 63.025 61.300 -0.082 0.000 1.347 61 I CB -0.689 37.343 38.000 0.054 0.000 1.044 61 I HN 0.150 nan 8.210 nan 0.000 0.408 62 D N 0.428 120.789 120.400 -0.066 0.000 2.221 62 D HA -0.230 4.410 4.640 0.000 0.000 0.204 62 D C 1.685 177.929 176.300 -0.093 0.000 0.982 62 D CA 1.261 55.221 54.000 -0.067 0.000 0.857 62 D CB -0.326 40.453 40.800 -0.036 0.000 0.934 62 D HN 0.444 nan 8.370 nan 0.000 0.475 63 D N 0.161 120.481 120.400 -0.133 0.000 2.347 63 D HA -0.035 4.605 4.640 0.000 0.000 0.215 63 D C 0.571 176.754 176.300 -0.195 0.000 0.976 63 D CA -0.064 53.850 54.000 -0.144 0.000 0.884 63 D CB 0.429 41.151 40.800 -0.129 0.000 0.915 63 D HN 0.177 nan 8.370 nan 0.000 0.526 64 L N 0.753 121.820 121.223 -0.259 0.000 2.453 64 L HA 0.091 4.431 4.340 0.000 0.000 0.272 64 L C 1.913 178.708 176.870 -0.125 0.000 1.182 64 L CA -0.493 54.208 54.840 -0.231 0.000 0.858 64 L CB 1.155 43.064 42.059 -0.250 0.000 1.120 64 L HN -0.122 nan 8.230 nan 0.000 0.474 65 A N 2.385 125.150 122.820 -0.092 0.000 1.859 65 A HA -0.176 4.144 4.320 0.000 0.000 0.217 65 A C 0.665 178.221 177.584 -0.046 0.000 1.198 65 A CA 1.848 53.852 52.037 -0.056 0.000 0.629 65 A CB -0.213 18.764 19.000 -0.039 0.000 0.830 65 A HN 0.827 nan 8.150 nan 0.000 0.446 66 D N -3.676 116.699 120.400 -0.041 0.000 2.602 66 D HA 0.600 5.240 4.640 0.000 0.000 0.236 66 D C -1.616 174.675 176.300 -0.013 0.000 1.209 66 D CA -0.316 53.670 54.000 -0.024 0.000 0.831 66 D CB 1.650 42.443 40.800 -0.011 0.000 1.478 66 D HN 0.252 nan 8.370 nan 0.000 0.438 67 L N 1.865 123.092 121.223 0.005 0.000 2.641 67 L HA 0.679 5.019 4.340 0.000 0.000 0.261 67 L C -1.637 175.269 176.870 0.060 0.000 0.926 67 L CA 0.063 54.923 54.840 0.034 0.000 0.917 67 L CB 1.486 43.560 42.059 0.025 0.000 1.361 67 L HN 0.552 nan 8.230 nan 0.000 0.417 68 S N 2.880 118.627 115.700 0.077 0.000 2.596 68 S HA 0.909 5.379 4.470 0.000 0.000 0.270 68 S C -0.719 173.947 174.600 0.109 0.000 1.155 68 S CA -0.348 57.908 58.200 0.092 0.000 0.827 68 S CB 1.315 64.541 63.200 0.043 0.000 1.130 68 S HN 1.415 nan 8.310 nan 0.000 0.467 69 C N 0.644 120.019 119.300 0.126 0.000 2.994 69 C HA 0.890 5.350 4.460 0.000 0.000 0.304 69 C C -1.174 173.853 174.990 0.062 0.000 1.273 69 C CA -0.988 58.108 59.018 0.130 0.000 1.537 69 C CB -0.052 27.826 27.740 0.229 0.000 2.001 69 C HN 0.946 nan 8.230 nan 0.000 0.471 70 L N 2.528 123.792 121.223 0.067 0.000 2.325 70 L HA 0.717 5.057 4.340 0.000 0.000 0.281 70 L C -0.568 176.460 176.870 0.263 0.000 1.004 70 L CA -0.473 54.414 54.840 0.079 0.000 0.823 70 L CB 1.793 43.835 42.059 -0.028 0.000 1.236 70 L HN 0.655 nan 8.230 nan 0.000 0.415 71 V N 2.727 122.791 119.914 0.250 0.000 2.448 71 V HA 0.252 4.372 4.120 0.000 0.000 0.295 71 V C -0.574 175.637 176.094 0.195 0.000 1.025 71 V CA -0.759 61.712 62.300 0.286 0.000 0.859 71 V CB 1.587 33.554 31.823 0.239 0.000 0.988 71 V HN 0.457 nan 8.190 nan 0.000 0.431 72 Y N 5.843 126.134 120.300 -0.014 0.000 2.526 72 Y HA 0.343 4.893 4.550 -0.000 0.000 0.330 72 Y C 0.705 176.503 175.900 -0.170 0.000 1.156 72 Y CA -0.233 57.626 58.100 -0.401 0.000 1.419 72 Y CB 0.470 38.682 38.460 -0.412 0.000 1.250 72 Y HN 0.566 nan 8.280 nan 0.000 0.540 73 R N 4.979 124.972 120.500 -0.845 0.000 2.310 73 R HA 0.540 4.880 4.340 0.000 0.000 0.324 73 R C 0.431 176.240 176.300 -0.818 0.000 0.955 73 R CA -0.156 55.602 56.100 -0.570 0.000 0.830 73 R CB 1.238 31.321 30.300 -0.362 0.000 1.154 73 R HN 0.809 nan 8.270 nan 0.000 0.458 74 A N 2.302 124.851 122.820 -0.452 0.000 2.248 74 A HA -0.158 4.162 4.320 0.000 0.000 0.210 74 A C 1.303 178.779 177.584 -0.180 0.000 1.174 74 A CA 1.469 53.353 52.037 -0.255 0.000 0.750 74 A CB -0.520 18.471 19.000 -0.015 0.000 0.780 74 A HN 0.916 nan 8.150 nan 0.000 0.478 75 D N -2.104 118.170 120.400 -0.210 0.000 2.338 75 D HA -0.081 4.559 4.640 0.000 0.000 0.208 75 D C 1.392 177.615 176.300 -0.129 0.000 0.997 75 D CA 1.380 55.303 54.000 -0.128 0.000 0.880 75 D CB -0.046 40.695 40.800 -0.098 0.000 0.980 75 D HN 0.254 nan 8.370 nan 0.000 0.509 76 T N -3.761 110.680 114.554 -0.189 0.000 3.043 76 T HA 0.149 4.499 4.350 0.000 0.000 0.272 76 T C 0.271 174.874 174.700 -0.162 0.000 0.990 76 T CA -0.307 61.708 62.100 -0.143 0.000 0.897 76 T CB -0.223 68.568 68.868 -0.128 0.000 1.111 76 T HN 0.132 nan 8.240 nan 0.000 0.529 77 Q N 1.892 121.520 119.800 -0.286 0.000 2.452 77 Q HA -0.162 4.179 4.340 0.000 0.000 0.318 77 Q C -0.150 175.778 176.000 -0.120 0.000 1.386 77 Q CA 0.898 56.565 55.803 -0.226 0.000 0.872 77 Q CB -2.358 26.421 28.738 0.069 0.000 1.151 77 Q HN 0.906 nan 8.270 nan 0.000 0.417 78 T N -4.171 110.168 114.554 -0.359 0.000 2.804 78 T HA 0.679 5.029 4.350 0.000 0.000 0.290 78 T C -0.914 173.609 174.700 -0.295 0.000 1.099 78 T CA -0.848 61.159 62.100 -0.155 0.000 1.011 78 T CB 1.169 69.988 68.868 -0.080 0.000 1.291 78 T HN 0.176 nan 8.240 nan 0.000 0.523 79 Y N 0.613 120.918 120.300 0.008 0.000 2.331 79 Y HA 0.580 5.130 4.550 -0.000 0.000 0.338 79 Y C 0.384 176.212 175.900 -0.120 0.000 0.992 79 Y CA -0.758 57.340 58.100 -0.003 0.000 1.121 79 Y CB 1.921 40.406 38.460 0.043 0.000 1.184 79 Y HN 0.634 nan 8.280 nan 0.000 0.469 80 Q N 6.806 126.564 119.800 -0.070 0.000 2.294 80 Q HA 0.321 4.661 4.340 0.000 0.000 0.257 80 Q C -2.723 173.002 176.000 -0.458 0.000 0.955 80 Q CA -2.159 53.459 55.803 -0.307 0.000 0.936 80 Q CB 1.020 29.521 28.738 -0.395 0.000 1.188 80 Q HN 0.268 nan 8.270 nan 0.000 0.420 81 P HA 0.188 nan 4.420 nan 0.000 0.290 81 P C -1.478 175.406 177.300 -0.693 0.000 1.276 81 P CA -0.249 62.602 63.100 -0.416 0.000 0.808 81 P CB 0.760 32.324 31.700 -0.228 0.000 0.966 82 Y N 1.329 121.469 120.300 -0.266 0.000 2.512 82 Y HA 0.311 4.861 4.550 0.000 0.000 0.348 82 Y C 1.045 176.898 175.900 -0.079 0.000 0.990 82 Y CA -0.738 57.160 58.100 -0.336 0.000 1.033 82 Y CB 1.803 39.715 38.460 -0.915 0.000 1.259 82 Y HN 0.381 nan 8.280 nan 0.000 0.461 83 N N 0.511 119.328 118.700 0.195 0.000 2.476 83 N HA 0.231 4.971 4.740 0.000 0.000 0.287 83 N C 0.291 175.924 175.510 0.206 0.000 1.262 83 N CA -0.616 52.529 53.050 0.158 0.000 0.980 83 N CB 0.636 39.183 38.487 0.100 0.000 1.163 83 N HN 0.540 nan 8.380 nan 0.000 0.592 84 K N -0.876 119.592 120.400 0.113 0.000 2.063 84 K HA -0.135 4.185 4.320 0.000 0.000 0.208 84 K C 0.693 177.317 176.600 0.040 0.000 1.048 84 K CA 1.740 58.068 56.287 0.069 0.000 0.928 84 K CB -0.201 32.305 32.500 0.010 0.000 0.713 84 K HN 0.498 nan 8.250 nan 0.000 0.442 85 D N -0.043 120.382 120.400 0.042 0.000 2.144 85 D HA -0.167 4.473 4.640 0.000 0.000 0.200 85 D C 1.532 177.846 176.300 0.023 0.000 0.978 85 D CA 0.786 54.777 54.000 -0.015 0.000 0.833 85 D CB -0.232 40.569 40.800 0.002 0.000 0.961 85 D HN 0.329 nan 8.370 nan 0.000 0.470 86 W N 1.473 122.743 121.300 -0.049 0.000 2.388 86 W HA -0.047 4.613 4.660 0.000 0.000 0.294 86 W C 2.043 178.510 176.519 -0.087 0.000 1.212 86 W CA 0.895 58.197 57.345 -0.072 0.000 1.271 86 W CB -0.266 29.167 29.460 -0.045 0.000 1.126 86 W HN -0.154 nan 8.180 nan 0.000 0.535 87 I N 1.002 121.678 120.570 0.177 0.000 2.179 87 I HA -0.361 3.809 4.170 0.000 0.000 0.242 87 I C 2.423 178.459 176.117 -0.134 0.000 1.088 87 I CA 1.688 63.009 61.300 0.034 0.000 1.357 87 I CB -0.604 37.499 38.000 0.171 0.000 1.051 87 I HN -0.070 nan 8.210 nan 0.000 0.409 88 K N 0.292 120.590 120.400 -0.171 0.000 2.063 88 K HA -0.255 4.065 4.320 0.000 0.000 0.208 88 K C 2.023 178.462 176.600 -0.269 0.000 1.048 88 K CA 1.634 57.715 56.287 -0.343 0.000 0.928 88 K CB -0.267 31.766 32.500 -0.779 0.000 0.713 88 K HN 0.203 nan 8.250 nan 0.000 0.442 89 E N 1.881 121.910 120.200 -0.285 0.000 2.051 89 E HA -0.206 4.144 4.350 0.000 0.000 0.192 89 E C 1.894 178.373 176.600 -0.201 0.000 0.991 89 E CA 1.642 57.921 56.400 -0.202 0.000 0.799 89 E CB -0.011 29.533 29.700 -0.259 0.000 0.748 89 E HN 0.009 nan 8.360 nan 0.000 0.449 90 K N 0.007 120.134 120.400 -0.454 0.000 2.057 90 K HA -0.018 4.302 4.320 0.000 0.000 0.207 90 K C 2.062 178.545 176.600 -0.195 0.000 1.049 90 K CA 1.480 57.487 56.287 -0.468 0.000 0.931 90 K CB -0.336 31.663 32.500 -0.835 0.000 0.714 90 K HN 0.240 nan 8.250 nan 0.000 0.440 91 I N -0.554 119.969 120.570 -0.077 0.000 2.252 91 I HA -0.273 3.897 4.170 0.000 0.000 0.245 91 I C 1.964 178.165 176.117 0.140 0.000 1.102 91 I CA 1.049 62.385 61.300 0.059 0.000 1.385 91 I CB -0.312 37.795 38.000 0.178 0.000 1.064 91 I HN 0.184 nan 8.210 nan 0.000 0.414 92 Y N 1.391 121.775 120.300 0.141 0.000 2.128 92 Y HA -0.250 4.300 4.550 0.000 0.000 0.284 92 Y C 2.421 178.341 175.900 0.032 0.000 1.154 92 Y CA 1.598 59.801 58.100 0.171 0.000 1.149 92 Y CB -0.576 38.035 38.460 0.252 0.000 0.976 92 Y HN -0.114 nan 8.280 nan 0.000 0.505 93 V N -0.139 119.692 119.914 -0.139 0.000 2.515 93 V HA -0.251 3.869 4.120 0.000 0.000 0.250 93 V C 2.326 178.304 176.094 -0.194 0.000 1.058 93 V CA 1.671 63.831 62.300 -0.234 0.000 1.064 93 V CB -0.752 30.984 31.823 -0.145 0.000 0.675 93 V HN 0.424 nan 8.190 nan 0.000 0.461 94 L N -0.439 120.705 121.223 -0.132 0.000 2.044 94 L HA 0.042 4.382 4.340 0.000 0.000 0.205 94 L C 1.497 178.308 176.870 -0.098 0.000 1.075 94 L CA 1.677 56.458 54.840 -0.098 0.000 0.747 94 L CB -0.326 41.691 42.059 -0.070 0.000 0.903 94 L HN 0.210 nan 8.230 nan 0.000 0.435 95 L N 0.684 121.851 121.223 -0.093 0.000 2.650 95 L HA 0.065 4.405 4.340 0.000 0.000 0.239 95 L C 1.028 177.803 176.870 -0.158 0.000 1.412 95 L CA 0.293 55.080 54.840 -0.089 0.000 1.219 95 L CB -0.693 41.342 42.059 -0.040 0.000 1.534 95 L HN 0.338 nan 8.230 nan 0.000 0.430 96 R N -0.716 119.685 120.500 -0.165 0.000 2.702 96 R HA 0.162 4.502 4.340 0.000 0.000 0.223 96 R C 0.522 176.750 176.300 -0.121 0.000 0.953 96 R CA -0.481 55.509 56.100 -0.183 0.000 1.068 96 R CB 0.459 30.597 30.300 -0.269 0.000 1.600 96 R HN 0.245 nan 8.270 nan 0.000 0.602 97 R N 2.663 123.102 120.500 -0.101 0.000 4.113 97 R HA 0.089 4.429 4.340 0.000 0.000 0.179 97 R C 0.144 176.406 176.300 -0.063 0.000 1.781 97 R CA 0.391 56.448 56.100 -0.072 0.000 1.402 97 R CB -0.024 30.240 30.300 -0.060 0.000 1.375 97 R HN 0.193 nan 8.270 nan 0.000 0.786 98 Q N 0.000 119.760 119.800 -0.067 0.000 2.315 98 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 98 Q CA 0.000 55.767 55.803 -0.060 0.000 1.022 98 Q CB 0.000 28.696 28.738 -0.070 0.000 1.108 98 Q HN 0.000 nan 8.270 nan 0.000 0.481